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Title: Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4985878· OSTI ID:1565595
ORCiD logo [1];  [2]; ORCiD logo [3]; ORCiD logo [4]; ORCiD logo [5];  [6]; ORCiD logo [7]; ORCiD logo [5];  [4];  [8]; ORCiD logo [7]
  1. Thomas Young Centre and London Centre for Nanotechnology (United Kingdom); Univ. of Luxembourg (Luxembourg). Physics and Materials Science Research Unit
  2. Max-Planck Society, Berlin (Germany). Fritz Haber Inst.
  3. Thomas Young Centre and London Centre for Nanotechnology (United Kingdom); Univ. College London (United Kingdom). Dept. of Earth Sciences
  4. Max-Planck Inst. for Solid State Research, Stuttgart (Germany)
  5. Univ. of Vienna, Wien (Austria). Faculty of Physics, and Center for Computational Materials Sciences
  6. Thomas Young Centre and London Centre for Nanotechnology (United Kingdom); Univ. College London (United Kingdom). Dept. of Physics and Astronomy, and Dept. of Chemistry
  7. Thomas Young Centre and London Centre for Nanotechnology (United Kingdom); Univ. College London (United Kingdom). Dept. of Physics and Astronomy
  8. Univ. of Luxembourg (Luxembourg). Physics and Materials Science Research Unit
+ Show Author Affiliations

Molecular adsorption on surfaces plays an important part in catalysis, corrosion, desalination, and various other processes that are relevant to industry and in nature. As a complement to experiments, accurate adsorption energies can be obtained using various sophisticated electronic structure methods that can now be applied to periodic systems. The adsorption energy of water on boron nitride substrates, going from zero to 2-dimensional periodicity, is particularly interesting as it calls for an accurate treatment of polarizable electrostatics and dispersion interactions, as well as posing a practical challenge to experiments and electronic structure methods. Here, we present reference adsorption energies, static polarizabilities, and dynamic polarizabilities, for water on BN substrates of varying size and dimension. Adsorption energies are computed with coupled cluster theory, fixed-node quantum Monte Carlo (FNQMC), the random phase approximation, and second order Møller-Plesset theory. These wavefunction based correlated methods are found to agree in molecular as well as periodic systems. The best estimate of the water/h-BN adsorption energy is -107 ± 7 meV from FNQMC. In addition, the water adsorption energy on the BN substrates could be expected to grow monotonically with the size of the substrate due to increased dispersion interactions, but interestingly, this is not the case here. This peculiar finding is explained using the static polarizabilities and molecular dispersion coefficients of the systems, as computed from time-dependent density functional theory (DFT). Dynamic as well as static polarizabilities are found to be highly anisotropic in these systems. Finally, the many-body dispersion method in DFT emerges as a particularly useful estimation of finite size effects for other expensive, many-body wavefunction based methods.

Research Organization:
Argonne National Laboratory (ANL), Argonne, IL (United States); UT-Battelle LLC/ORNL, Oak Ridge, TN (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Organization:
USDOE Office of Science (SC)
Grant/Contract Number:
AC02-06CH11357; AC05-00OR22725
OSTI ID:
1565595
Alternate ID(s):
OSTI ID: 1373330
Journal Information:
Journal of Chemical Physics, Vol. 147, Issue 4; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 40 works
Citation information provided by
Web of Science

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Cited By (10)

On the exfoliation and anisotropic thermal expansion of black phosphorus journal January 2018
Theory and practice of modeling van der Waals interactions in electronic-structure calculations journal January 2019
Interaction between water and carbon nanostructures: How good are current density functional approximations? journal October 2019
Efficient and accurate description of adsorption in zeolites journal December 2019
Simplified DFT methods for consistent structures and energies of large systems journal May 2018
Electrowetting on 2D dielectrics: a quantum molecular dynamics investigation journal August 2018
Density Functional Theory Study of Aspirin Adsorption on BCN Sheets and their Hydrogen Evolution Reaction Activity: a Comparative Study with Graphene and Hexagonal Boron Nitride journal February 2019
Understanding non-covalent interactions in larger molecular complexes from first principles journal January 2019
A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias journal October 2019
Interaction between water and carbon nanostructures: How good are current density functional approximations? preprint January 2019

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